CID 1391084

3-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio)propanoic acid

Structural Information

Molecular Formula
C6H7N3O4S
SMILES
C(CSC1=NNC(=O)NC1=O)C(=O)O
InChI
InChI=1S/C6H7N3O4S/c10-3(11)1-2-14-5-4(12)7-6(13)9-8-5/h1-2H2,(H,10,11)(H2,7,9,12,13)
InChIKey
LZTXBAHEHFBQPX-UHFFFAOYSA-N
Compound name
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

217.01573 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.023006 141.8
[M+Na]+ 240.004948 151.3
[M-H]- 216.008454 138.1
[M+NH4]+ 235.049553 154.7
[M+K]+ 255.978888 146.3
[M+H-H2O]+ 200.012990 135.1
[M+HCOO]- 262.013931 154.0
[M+CH3COO]- 276.029581 176.1
[M+Na-2H]- 237.990396 144.3
[M]+ 217.01518142 142.3
[M]- 217.01627858 142.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe